(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide

C20H21ClN4O2S — CID 5464933

IUPAC(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide
SMILESCc1cccc(C)c1NC(=O)/C(=N/NC(N)=S)C(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-11-5-4-6-12(2)16(11)23-19(27)17(24-25-20(22)28)13(3)18(26)14-7-9-15(21)10-8-14/h4-10,13H,1-3H3,(H,23,27)(H3,22,25,28)/b24-17+
InChIKeyIYDVSJHFCIYTOY-JJIBRWJFSA-N
MW416.93 g/mol
LogP3.60
Rot. Bonds6

About (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide

(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide (PubChem CID 5464933) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide.

Molecular Properties

Compound Name(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide
PubChem CID5464933
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide
SMILESCc1cccc(C)c1NC(=O)/C(=N/NC(N)=S)C(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-11-5-4-6-12(2)16(11)23-19(27)17(24-25-20(22)28)13(3)18(26)14-7-9-15(21)10-8-14/h4-10,13H,1-3H3,(H,23,27)(H3,22,25,28)/b24-17+
InChIKeyIYDVSJHFCIYTOY-JJIBRWJFSA-N
XLogP3.60
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide?
The IUPAC name of (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide (CID 5464933) is (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide.
What is the SMILES notation for (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide?
The canonical SMILES for (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide is Cc1cccc(C)c1NC(=O)/C(=N/NC(N)=S)C(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide?
The InChIKey is IYDVSJHFCIYTOY-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-11-5-4-6-12(2)16(11)23-19(27)17(24-25-20(22)28)13(3)18(26)14-7-9-15(21)10-8-14/h4-10,13H,1-3H3,(H,23,27)(H3,22,25,28)/b24-17+.
What are the key properties of (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide?
(2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide has a molecular weight of 416.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(carbamothioylhydrazinylidene)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-4-oxobutanamide is sourced from PubChem (CID 5464933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).